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Stachyose

Athanor · official

C24H42O21 · 666.6 g/mol

IUPAC name: (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Also called tetrasaccharide, lupeose, prebiotic

Carbohydrates
Open in Athanor
The structure of Stachyose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
tetrasaccharide, lupeose, prebiotic
+ 13 more

Sesamose, DTXSID90331577, (2S,3R,4S,5R,6R)-2-(((2R,3R,4S,5R,6S)-6-(((2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl)methoxy)-3,4,5-trihydroxy-tetrahydropyran-2-yl)methoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydrofuran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, RefChem:182570, GlyTouCan:G92611OB, DTXCID90282671, G92611OB, C08248, AC1L9B5G, SCHEMBL29377726, alpha-D-Galactopyranosyl-(1->6)-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside, alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl-(2-1)-alpha-D-glucoside

Molecular formula
C24H42O21
Empirical formula
C8H14O7
Molecular weight
666.6 g/mol
Exact mass
666.22186
CAS number
470-55-3
PubChem CID
441430
Canonical SMILES
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(O3)(CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
Isomeric SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)18(36)22(43-8)40-4-9-13(31)20(38)24(5-27,44-9)45-23-19(37)15(33)11(29)7(2-26)42-23/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
InChIKey
LAOVEVDFIVNYLQ-QDQSDLQTSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
45
Rings
4
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
14
H-bond acceptors
21
Rotatable bonds
11
TPSA (Ų)
347.8 computed here · PubChem 348
Formal charge
0
XLogP3
-8 PubChem
Complexity
933 PubChem
Stereocenters
19 definedCIP: C3: R · C5: S · C8: R · C10: S · C13: R · C15: S · C19: R · C21: R · C24: S · C26: S · C28: R · C30: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C43.25%
  • H6.35%
  • O50.40%

Isotope pattern

100%666.22227%667.2257.9%668.2271.5%669.230670.232

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-9.75 Crippen (Wildman and Crippen 1999)
log S (water solubility)
2.89 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
5.37 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 666.58
  • log P ≤ 5 (Crippen): -9.75
  • H-bond donors ≤ 5: 14
  • H-bond acceptors ≤ 10: 21

Breaks 3 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: RR Scientific.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.